3-({4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 351468
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(Cc2cnccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-9-2-1-3-10-24)18-15-25(22-21-18)17-6-11-23(12-7-17)14-16-5-4-8-20-13-16/h4-5,8,13,15,17H,1-3,6-7,9-12,14H2
• InChIKey: NAJDYUOZELLIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4019835
• LogD (pH = 7.4): 0.36485302
• Log P: 1.0880457
• Molar Refractivity: 111.867 cm^3
• Polarizability: 38.049324 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.59
• LOG S: -2.25
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4